Discovery of Atomic Clock-Like Spin Defects in Simple Oxides from First Principles

Abstract

Virtually noiseless due to the scarcity of spinful nuclei in the lattice, simple oxides hold promise as hosts of solid-state spin qubits. However, no suitable spin defect has yet been found in these systems. Using high-throughput first-principles calculations, we predict spin defects in calcium oxide with electronic properties remarkably similar to those of the NV center in diamond. These defects are charged complexes where a dopant atom -- Sb, Bi, or I -- occupies the volume vacated by adjacent cation and anion vacancies. The predicted zero phonon line shows that the Bi complex emits in the telecommunication range, and the computed many-body energy levels suggest a viable optical cycle required for qubit initialization. Notably, the high-spin nucleus of each dopant strongly couples to the electron spin, leading to many controllable quantum levels and the emergence of atomic clock-like transitions that are well protected from environmental noise. Specifically, the Hanh-echo coherence time increases beyond seconds at the clock-like transition in the defect with \ch{^{209}Bi}. Our results pave the way to designing quantum states with long coherence times in simple oxides, making them attractive platforms for quantum technologies.

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Cited by in corpus (4)

• Na in Diamond: High Spin Defects Revealed by the ADAQ High-Throughput Computational Database
• First-principles computational methods for quantum defects in two-dimensional materials: A perspective
• NV-like Defects More Common Than Four-Leaf Clovers: A Perspective on High-Throughput Point Defect Data
• Identifying optimal magnetic field configurations for decoherence mitigation of boron vacancies in hexagonal boron nitride